gtinv-182 (Mg-Au-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Mg |
0.3333 |
-0.5017 |
icsd-161133-01-[Fe2Si(HT)] |
0.3333 |
-0.5017 |
icsd-105948-10-[InNi2] |
0.5 |
-0.6192 |
icsd-42428-01-[Fe3Pt] |
0.5 |
-0.6192 |
icsd-102712-01-[CoU] |
0.5 |
-0.6192 |
icsd-108707-01-[HgMn] |
0.5 |
-0.6192 |
icsd-633467-01-[FeSe(tP2)] |
0.5 |
-0.6192 |
icsd-59508-01-[AuCu] |
0.5 |
-0.6192 |
icsd-106325-01-[BiIn] |
0.5 |
-0.6192 |
icsd-650527-01-[CsCl] |
0.5 |
-0.6192 |
icsd-262070-01-[AlLi(hP8)] |
0.5 |
-0.6192 |
icsd-168897-01-[LaI] |
0.5 |
-0.6192 |
icsd-618702-01-[ScTe] |
0.5 |
-0.6192 |
icsd-611618-01-[TiAs] |
0.5 |
-0.6192 |
icsd-659806-01-[GeTe(subcell)] |
0.5 |
-0.6192 |
icsd-659856-01-[LiPt] |
0.5 |
-0.6192 |
icsd-644708-01-[WC] |
0.5 |
-0.6192 |
icsd-52294-01-[GeTe(supercell)] |
0.5 |
-0.6192 |
icsd-626692-01-[Nickeline-NiAs] |
0.5 |
-0.6192 |
icsd-639037-01-[HgIn] |
0.6 |
-0.5388 |
icsd-629380-10-[Al3Os2] |
0.75 |
-0.4125 |
icsd-260285-01-[UCl3] |
0.75 |
-0.4125 |
icsd-104506-01-[Ni3Sn] |
0.8 |
-0.3349 |
icsd-107998-10-[MoNi4] |
1.0 |
0.0 |
Au |
The convex hull and stable structures are obtained by performing local structure optimizations only from structure prototypes used for estimating the MLP. Therefore, they are often inconsistent with experimental structures and/or theoretical globally-stable structures. In addition, the prototype is used as the structure legend in the figure. Therefore, the structure type of the converged structure is sometimes different from that shown in the legend even if the potential energy surface predicted by MLP is almost the same as the true one.
Equation of state for each structure
Prototype structure energy
Phonon density of states
Prototype structure energy, Lattice constants, Elastic constants
Prototype |
MLP (eV/atom) |
DFT (eV/atom) |
---|---|---|
icsd-260285-01-[UCl3] |
-3.06936 |
-3.06942 |
icsd-104506-01-[Ni3Sn] |
-3.06934 |
-3.06933 |
icsd-107998-10-[MoNi4] |
-3.06802 |
-3.06766 |
icsd-105191-01-[Al3Ti] |
-3.06771 |
-3.06702 |
icsd-420250-01-[LiPd2Tl] |
-3.06771 |
-3.06702 |
icsd-640726-10-[CuSmP2] |
-3.06636 |
-3.07161 |
icsd-643301-01-[Au3Cd] |
-3.06636 |
-3.07162 |
icsd-416747-01-[Al3Zr] |
-3.06636 |
-3.07161 |
icsd-649037-01-[Ni3Ti] |
-3.06326 |
-3.06786 |
icsd-69199-01-[U3Si] |
-3.059 |
-3.05907 |
icsd-609153-01-[AlPt3] |
-3.059 |
-3.05902 |
icsd-99787-10-[Fe3Pt] |
-3.059 |
-3.0587 |
icsd-181127-10-[Auricupride-AuCu3] |
-3.059 |
-3.05869 |
icsd-648572-01-[CuInPt2] |
-3.059 |
-3.05869 |
icsd-105521-10-[Al5W] |
-3.05174 |
-3.05151 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-3.0284 |
-3.02621 |
icsd-189695-01-[CuHg2Ti] |
-3.0284 |
-3.02621 |
icsd-150584-10-[Fe13Ge3] |
-3.02825 |
-3.02388 |
icsd-58607-10-[Au2Ti] |
-3.00522 |
-3.00517 |
icsd-652553-10-[AlCr2-MoSi2] |
-3.00518 |
-3.00511 |
icsd-58471-01-[CuZr2] |
-3.00517 |
-3.00508 |
icsd-155842-10-[Co5Fe11] |
-3.0023 |
-2.99776 |
icsd-105948-01-[InNi2] |
-2.99801 |
-2.9982 |
icsd-161133-10-[Fe2Si(HT)] |
-2.99801 |
-2.9982 |
icsd-97006-10-[InMg2] |
-2.99572 |
-2.99602 |
icsd-105726-01-[Pd5Ti3] |
-2.97982 |
-2.97991 |
icsd-16504-01-[CrSi2] |
-2.97943 |
-2.97945 |
icsd-59586-01-[Pd5Th3] |
-2.97667 |
-2.97725 |
icsd-629380-10-[Al3Os2] |
-2.96542 |
-2.9655 |
icsd-42773-10-[IrGe4] |
-2.96003 |
-2.96393 |
icsd-635642-01-[Hg5Mn2] |
-2.95295 |
-2.9597 |
icsd-103995-01-[Ga3Ti2] |
-2.95109 |
-2.95181 |
icsd-58745-01-[Fe6Ge6Mg] |
-2.92549 |
-2.93722 |
icsd-639879-10-[In5In4] |
-2.90443 |
-2.90475 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.90165 |
-2.90146 |
icsd-409859-10-[La2Sb] |
-2.89911 |
-2.89925 |
icsd-648748-10-[Pd4Se] |
-2.89701 |
-2.89734 |
icsd-611176-01-[Fe2P] |
-2.89625 |
-2.89934 |
icsd-30446-01-[Fe2B] |
-2.89342 |
-2.89342 |
icsd-106325-01-[BiIn] |
-2.89223 |
-2.89174 |
icsd-59508-01-[AuCu] |
-2.8922 |
-2.89193 |
icsd-108707-01-[HgMn] |
-2.8922 |
-2.89193 |
icsd-633467-01-[FeSe(tP2)] |
-2.8922 |
-2.89193 |
icsd-42428-01-[Fe3Pt] |
-2.89216 |
-2.89097 |
icsd-650527-01-[CsCl] |
-2.8921 |
-2.89189 |
icsd-102712-01-[CoU] |
-2.89209 |
-2.89092 |
icsd-167735-10-[Ru2B3] |
-2.8853 |
-2.88658 |
icsd-106786-10-[Hg2Pt] |
-2.87209 |
-2.87162 |
icsd-16606-01-[Nb3Te4] |
-2.86818 |
-2.86945 |
icsd-5258-01-[FeSi2] |
-2.86727 |
-2.86691 |
icsd-659829-01-[Al2Li3] |
-2.86123 |
-2.86224 |
icsd-629406-10-[Cu4Ti3] |
-2.85773 |
-2.85868 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.85251 |
-2.8523 |
icsd-246555-10-[Co2Nd] |
-2.84762 |
-2.84735 |
icsd-185626-10-[Al3Ni2] |
-2.83717 |
-2.83602 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.83597 |
-2.83557 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.83359 |
-2.83507 |
icsd-105636-01-[PbU] |
-2.82888 |
-2.82965 |
icsd-611457-01-[NbAs] |
-2.82888 |
-2.82965 |
icsd-618295-01-[MoC1-x] |
-2.82809 |
-2.8278 |
icsd-169457-10-[ZrH2] |
-2.82438 |
-2.82472 |
icsd-248490-10-[Pt2Si] |
-2.82432 |
-2.82471 |
icsd-638227-10-[Fluorite-CaF2] |
-2.82431 |
-2.82452 |
icsd-639227-10-[Si2U3] |
-2.81158 |
-2.8123 |
icsd-239-10-[Cu3Se2] |
-2.81151 |
-2.81095 |
icsd-635208-10-[CoGa3] |
-2.79789 |
-2.79997 |
icsd-69557-10-[CdI2(hP9)] |
-2.7761 |
-2.77601 |
icsd-73839-10-[Ni3S2] |
-2.76102 |
-2.76588 |
icsd-55492-01-[BaPt] |
-2.75449 |
-2.75455 |
icsd-639879-01-[In5In4] |
-2.73086 |
-2.73133 |
icsd-655706-10-[Cu2Te(HT)] |
-2.72244 |
-2.72247 |
icsd-240119-01-[AlLi] |
-2.70606 |
-2.7061 |
icsd-103775-01-[NaTl] |
-2.70605 |
-2.70629 |
icsd-644708-01-[WC] |
-2.69973 |
-2.69821 |
icsd-659856-01-[LiPt] |
-2.69702 |
-2.69724 |
icsd-626692-01-[Nickeline-NiAs] |
-2.67407 |
-2.6735 |
icsd-168897-01-[LaI] |
-2.67403 |
-2.67349 |
icsd-611618-01-[TiAs] |
-2.6695 |
-2.66964 |
icsd-618702-01-[ScTe] |
-2.66938 |
-2.66957 |
icsd-659806-01-[GeTe(subcell)] |
-2.6649 |
-2.66484 |
icsd-639037-01-[HgIn] |
-2.6649 |
-2.66484 |
icsd-52294-01-[GeTe(supercell)] |
-2.6649 |
-2.66484 |
icsd-424636-10-[MnGa4] |
-2.65886 |
-2.65845 |
icsd-108762-10-[Hg4Pt] |
-2.65886 |
-2.65845 |
icsd-639148-10-[NiHg4] |
-2.65886 |
-2.65845 |
icsd-185626-01-[Al3Ni2] |
-2.65667 |
-2.66015 |
icsd-639227-01-[Si2U3] |
-2.65535 |
-2.65607 |
icsd-181788-01-[NaCl] |
-2.65127 |
-2.6512 |
icsd-42472-01-[CoO] |
-2.65127 |
-2.65138 |
icsd-16606-10-[Nb3Te4] |
-2.64594 |
-2.64796 |
icsd-103995-10-[Ga3Ti2] |
-2.64463 |
-2.64301 |
icsd-629380-01-[Al3Os2] |
-2.63442 |
-2.63465 |
icsd-629406-01-[Cu4Ti3] |
-2.63318 |
-2.63186 |
icsd-262070-01-[AlLi(hP8)] |
-2.62134 |
-2.62109 |
icsd-100654-01-[BiSe] |
-2.59839 |
-2.59835 |
icsd-239-01-[Cu3Se2] |
-2.5825 |
-2.57997 |
icsd-105726-10-[Pd5Ti3] |
-2.5705 |
-2.57061 |
icsd-59586-10-[Pd5Th3] |
-2.53867 |
-2.53971 |
icsd-161109-01-[CoSn] |
-2.53607 |
-2.53551 |
icsd-659829-10-[Al2Li3] |
-2.52642 |
-2.52791 |
icsd-161133-01-[Fe2Si(HT)] |
-2.51866 |
-2.51849 |
icsd-105948-10-[InNi2] |
-2.51866 |
-2.51849 |
icsd-611176-10-[Fe2P] |
-2.51723 |
-2.52216 |
icsd-610464-01-[PbClF/Cu2Sb] |
-2.46701 |
-2.46415 |
icsd-58471-10-[CuZr2] |
-2.46624 |
-2.46642 |
icsd-58607-01-[Au2Ti] |
-2.46619 |
-2.46638 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.46618 |
-2.46637 |
icsd-638227-01-[Fluorite-CaF2] |
-2.46549 |
-2.46546 |
icsd-248490-01-[Pt2Si] |
-2.46549 |
-2.46565 |
icsd-169457-01-[ZrH2] |
-2.46548 |
-2.46557 |
icsd-30446-10-[Fe2B] |
-2.46352 |
-2.46387 |
icsd-409859-01-[La2Sb] |
-2.45455 |
-2.45503 |
icsd-16504-10-[CrSi2] |
-2.4331 |
-2.43363 |
icsd-106786-01-[Hg2Pt] |
-2.40146 |
-2.3996 |
icsd-155842-01-[Co5Fe11] |
-2.38329 |
-2.38164 |
icsd-73839-01-[Ni3S2] |
-2.33584 |
-2.33491 |
icsd-5258-10-[FeSi2] |
-2.309 |
-2.30871 |
icsd-69557-01-[CdI2(hP9)] |
-2.27129 |
-2.27077 |
icsd-104506-10-[Ni3Sn] |
-2.26167 |
-2.26179 |
icsd-260285-10-[UCl3] |
-2.2616 |
-2.26183 |
icsd-649037-10-[Ni3Ti] |
-2.24886 |
-2.24937 |
icsd-648572-10-[CuInPt2] |
-2.23743 |
-2.23702 |
icsd-181127-01-[Auricupride-AuCu3] |
-2.23743 |
-2.23702 |
icsd-609153-10-[AlPt3] |
-2.23743 |
-2.23768 |
icsd-99787-01-[Fe3Pt] |
-2.23742 |
-2.23702 |
icsd-69199-10-[U3Si] |
-2.2374 |
-2.23775 |
icsd-640726-01-[CuSmP2] |
-2.23127 |
-2.22954 |
icsd-416747-10-[Al3Zr] |
-2.23126 |
-2.22954 |
icsd-643301-10-[Au3Cd] |
-2.23126 |
-2.22953 |
icsd-635642-10-[Hg5Mn2] |
-2.227 |
-2.21905 |
icsd-105191-10-[Al3Ti] |
-2.22117 |
-2.22175 |
icsd-420250-10-[LiPd2Tl] |
-2.22117 |
-2.22175 |
icsd-189695-10-[CuHg2Ti] |
-2.218 |
-2.21866 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-2.218 |
-2.21866 |
icsd-635208-01-[CoGa3] |
-2.20359 |
-2.23009 |
icsd-655706-01-[Cu2Te(HT)] |
-2.12913 |
-2.12921 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-2.12544 |
-2.12543 |
icsd-648748-01-[Pd4Se] |
-2.08073 |
-2.08111 |
icsd-246555-01-[Co2Nd] |
-2.05658 |
-2.05704 |
icsd-107998-01-[MoNi4] |
-2.05474 |
-2.05423 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-2.04403 |
-2.04446 |
icsd-42773-01-[IrGe4] |
-2.0381 |
-2.04073 |
icsd-150584-01-[Fe13Ge3] |
-2.01878 |
-2.01897 |
icsd-167735-01-[Ru2B3] |
-1.98359 |
-1.98349 |
icsd-105521-01-[Al5W] |
-1.96252 |
-1.96309 |
icsd-424636-01-[MnGa4] |
-1.94829 |
-1.94865 |
icsd-108762-01-[Hg4Pt] |
-1.94829 |
-1.94865 |
icsd-639148-01-[NiHg4] |
-1.94829 |
-1.94865 |
icsd-97006-01-[InMg2] |
-1.81875 |
-1.81949 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.50771 |
-1.50699 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.06 |
3.306 |
3.306 |
3.306 |
90.0 |
90.0 |
90.0 |
DFT |
17.908 |
3.296 |
3.296 |
3.296 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
103.1 |
76.2 |
76.2 |
0.0 |
0.0 |
0.0 |
76.2 |
103.1 |
76.2 |
0.0 |
0.0 |
0.0 |
76.2 |
76.2 |
103.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.892 |
4.707 |
4.707 |
5.908 |
90.0 |
90.0 |
120.0 |
DFT |
19.026 |
4.714 |
4.714 |
5.932 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
127.0 |
86.0 |
46.6 |
0.0 |
0.0 |
0.0 |
86.0 |
127.0 |
46.6 |
0.0 |
0.0 |
0.0 |
46.6 |
46.6 |
129.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.06 |
3.306 |
3.306 |
3.306 |
90.0 |
90.0 |
90.0 |
DFT |
20.361 |
3.632 |
3.632 |
3.565 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
103.1 |
76.2 |
76.2 |
0.0 |
0.0 |
0.0 |
76.2 |
103.1 |
76.2 |
0.0 |
0.0 |
0.0 |
76.2 |
76.2 |
103.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.969 |
6.708 |
6.708 |
4.437 |
90.0 |
90.0 |
90.0 |
DFT |
19.978 |
6.83 |
6.83 |
4.283 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
73.5 |
48.4 |
50.0 |
0.0 |
0.0 |
-16.8 |
48.4 |
73.5 |
50.0 |
0.0 |
0.0 |
16.8 |
50.0 |
50.0 |
65.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.9 |
0.0 |
-16.8 |
16.8 |
0.0 |
0.0 |
0.0 |
23.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.79 |
4.108 |
4.108 |
8.433 |
90.0 |
90.0 |
90.0 |
DFT |
17.669 |
4.128 |
4.128 |
8.297 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
140.6 |
111.1 |
108.1 |
0.0 |
0.0 |
0.0 |
111.1 |
140.6 |
108.1 |
0.0 |
0.0 |
0.0 |
108.1 |
108.1 |
143.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.06 |
3.306 |
3.306 |
3.306 |
90.0 |
90.0 |
90.0 |
DFT |
17.91 |
3.296 |
3.296 |
3.296 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
103.1 |
76.2 |
76.2 |
0.0 |
0.0 |
0.0 |
76.2 |
103.1 |
76.2 |
0.0 |
0.0 |
0.0 |
76.2 |
76.2 |
103.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.331 |
4.26 |
4.26 |
4.26 |
90.0 |
90.0 |
90.0 |
DFT |
19.32 |
4.259 |
4.259 |
4.259 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
76.6 |
55.5 |
55.5 |
0.0 |
0.0 |
0.0 |
55.5 |
76.6 |
55.5 |
0.0 |
0.0 |
0.0 |
55.5 |
55.5 |
76.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.19 |
4.075 |
4.075 |
7.295 |
90.0 |
90.0 |
90.0 |
DFT |
20.322 |
4.096 |
4.096 |
7.268 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
80.6 |
83.8 |
75.4 |
0.0 |
0.0 |
0.0 |
83.8 |
80.6 |
75.4 |
0.0 |
0.0 |
0.0 |
75.4 |
75.4 |
129.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.747 |
4.124 |
4.124 |
16.692 |
90.0 |
90.0 |
90.0 |
DFT |
17.618 |
4.126 |
4.126 |
16.555 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
137.3 |
106.4 |
105.0 |
0.0 |
0.0 |
0.0 |
106.4 |
137.3 |
105.0 |
0.0 |
0.0 |
0.0 |
105.0 |
105.0 |
138.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.224 |
5.263 |
5.263 |
5.263 |
90.0 |
90.0 |
90.0 |
DFT |
18.294 |
5.27 |
5.27 |
5.27 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
116.9 |
74.9 |
74.9 |
0.0 |
0.0 |
0.0 |
74.9 |
116.9 |
74.9 |
0.0 |
0.0 |
0.0 |
74.9 |
74.9 |
116.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.494 |
7.416 |
7.416 |
3.545 |
90.0 |
90.0 |
90.0 |
DFT |
19.508 |
7.463 |
7.463 |
3.502 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
127.6 |
76.4 |
76.0 |
0.0 |
0.0 |
0.0 |
76.4 |
127.6 |
76.0 |
0.0 |
0.0 |
0.0 |
76.0 |
76.0 |
94.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.287 |
6.092 |
6.092 |
4.8 |
90.0 |
90.0 |
120.0 |
DFT |
19.33 |
6.082 |
6.082 |
4.827 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
88.9 |
8221.4 |
50.1 |
0.0 |
0.0 |
0.0 |
8221.4 |
16418.7 |
-2881.9 |
0.0 |
0.0 |
0.0 |
50.1 |
-2881.9 |
132.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.283 |
3.088 |
13.911 |
7.661 |
90.0 |
90.0 |
90.0 |
DFT |
18.387 |
3.231 |
13.54 |
7.565 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
87.4 |
75.3 |
86.2 |
0.0 |
0.0 |
0.0 |
75.3 |
143.1 |
88.3 |
0.0 |
0.0 |
0.0 |
86.2 |
88.3 |
161.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.115 |
4.047 |
4.047 |
7.001 |
90.0 |
90.0 |
90.0 |
DFT |
19.134 |
4.042 |
4.042 |
7.027 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
96.6 |
89.4 |
75.3 |
0.0 |
0.0 |
0.0 |
89.4 |
96.6 |
75.3 |
0.0 |
0.0 |
0.0 |
75.3 |
75.3 |
130.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-52.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-52.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.745 |
5.852 |
5.852 |
4.786 |
90.0 |
90.0 |
120.0 |
DFT |
17.66 |
5.83 |
5.83 |
4.799 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
162.8 |
107.6 |
99.4 |
0.0 |
0.0 |
0.0 |
107.6 |
162.8 |
99.4 |
0.0 |
0.0 |
0.0 |
99.4 |
99.4 |
166.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.755 |
5.845 |
5.845 |
9.6 |
90.0 |
90.0 |
120.0 |
DFT |
17.636 |
5.839 |
5.839 |
9.556 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
154.4 |
102.1 |
93.5 |
0.0 |
0.0 |
0.0 |
102.1 |
154.4 |
93.5 |
0.0 |
0.0 |
0.0 |
93.5 |
93.5 |
163.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.949 |
3.891 |
12.643 |
7.299 |
90.0 |
90.0 |
90.0 |
DFT |
19.96 |
3.891 |
12.638 |
7.307 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
84.6 |
80.9 |
80.9 |
0.0 |
0.0 |
0.0 |
80.9 |
113.3 |
70.7 |
0.0 |
0.0 |
0.0 |
80.9 |
70.7 |
113.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.835 |
6.605 |
6.605 |
4.088 |
90.0 |
90.0 |
90.0 |
DFT |
17.723 |
6.548 |
6.548 |
4.133 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
152.3 |
111.9 |
116.5 |
0.0 |
0.0 |
-5.6 |
111.9 |
152.3 |
116.5 |
0.0 |
0.0 |
5.6 |
116.5 |
116.5 |
144.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.5 |
0.0 |
-5.6 |
5.6 |
0.0 |
0.0 |
0.0 |
22.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.115 |
5.349 |
5.349 |
9.257 |
90.0 |
90.0 |
120.0 |
DFT |
19.499 |
5.729 |
5.729 |
8.231 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
73.2 |
51.0 |
56.0 |
0.0 |
0.0 |
0.0 |
51.0 |
73.2 |
56.0 |
0.0 |
0.0 |
0.0 |
56.0 |
56.0 |
143.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.078 |
5.015 |
5.015 |
7.469 |
90.0 |
90.0 |
120.0 |
DFT |
18.013 |
5.03 |
5.03 |
7.398 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
155.8 |
102.6 |
69.6 |
0.0 |
0.0 |
0.0 |
102.6 |
155.8 |
69.6 |
0.0 |
0.0 |
0.0 |
69.6 |
69.6 |
141.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.911 |
6.593 |
6.593 |
6.593 |
90.0 |
90.0 |
90.0 |
DFT |
17.863 |
6.587 |
6.587 |
6.587 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
111.8 |
128.0 |
128.0 |
0.0 |
0.0 |
0.0 |
128.0 |
111.8 |
128.0 |
0.0 |
0.0 |
0.0 |
128.0 |
128.0 |
111.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.757 |
4.655 |
4.655 |
5.678 |
90.0 |
90.0 |
120.0 |
DFT |
17.795 |
4.652 |
4.652 |
5.698 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
145.2 |
98.6 |
69.5 |
0.0 |
0.0 |
0.0 |
98.6 |
145.2 |
69.5 |
0.0 |
0.0 |
0.0 |
69.5 |
69.5 |
182.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.748 |
4.141 |
4.141 |
4.141 |
90.0 |
90.0 |
90.0 |
DFT |
17.657 |
4.134 |
4.134 |
4.134 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
130.4 |
101.4 |
101.4 |
0.0 |
0.0 |
0.0 |
101.4 |
130.4 |
101.4 |
0.0 |
0.0 |
0.0 |
101.4 |
101.4 |
130.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.06 |
3.306 |
3.306 |
6.611 |
90.0 |
90.0 |
90.0 |
DFT |
19.817 |
3.407 |
3.407 |
7.886 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
103.1 |
76.2 |
76.2 |
0.0 |
0.0 |
0.0 |
76.2 |
103.1 |
76.2 |
0.0 |
0.0 |
0.0 |
76.2 |
76.2 |
103.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.305 |
4.335 |
4.335 |
8.218 |
90.0 |
90.0 |
90.0 |
DFT |
19.157 |
4.398 |
4.398 |
7.925 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
75.1 |
52.9 |
55.6 |
0.0 |
0.0 |
0.0 |
52.9 |
75.1 |
55.6 |
0.0 |
0.0 |
0.0 |
55.6 |
55.6 |
61.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
39.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
39.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.745 |
7.489 |
7.489 |
3.342 |
90.0 |
90.0 |
90.0 |
DFT |
18.661 |
7.675 |
7.675 |
3.168 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-273.8 |
459.2 |
77.7 |
0.0 |
0.0 |
0.0 |
459.2 |
-273.8 |
77.7 |
0.0 |
0.0 |
0.0 |
77.7 |
77.7 |
75.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.808 |
5.176 |
5.176 |
9.21 |
90.0 |
90.0 |
120.0 |
DFT |
19.629 |
5.527 |
5.527 |
8.904 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
111.3 |
93.6 |
90.3 |
0.0 |
0.0 |
0.0 |
93.6 |
111.3 |
90.3 |
0.0 |
0.0 |
0.0 |
90.3 |
90.3 |
182.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.857 |
5.09 |
5.09 |
7.563 |
90.0 |
90.0 |
120.0 |
DFT |
18.997 |
5.092 |
5.092 |
7.614 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
114.4 |
60.6 |
46.5 |
0.0 |
0.0 |
0.0 |
60.6 |
114.4 |
46.5 |
0.0 |
0.0 |
0.0 |
46.5 |
46.5 |
112.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-1.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-1.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.187 |
6.627 |
6.627 |
6.627 |
90.0 |
90.0 |
90.0 |
DFT |
18.05 |
6.61 |
6.61 |
6.61 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
70.6 |
93.5 |
93.5 |
0.0 |
0.0 |
0.0 |
93.5 |
70.6 |
93.5 |
0.0 |
0.0 |
0.0 |
93.5 |
93.5 |
70.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.262 |
6.055 |
6.055 |
9.707 |
90.0 |
90.0 |
120.0 |
DFT |
19.338 |
6.057 |
6.057 |
9.738 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
94.8 |
52.8 |
42.3 |
0.0 |
0.0 |
0.0 |
52.8 |
94.8 |
42.3 |
0.0 |
0.0 |
0.0 |
42.3 |
42.3 |
122.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.324 |
4.281 |
4.281 |
16.871 |
90.0 |
90.0 |
90.0 |
DFT |
19.342 |
4.277 |
4.277 |
16.918 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
75.8 |
53.5 |
54.5 |
0.0 |
0.0 |
0.0 |
53.5 |
75.8 |
54.5 |
0.0 |
0.0 |
0.0 |
54.5 |
54.5 |
74.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.06 |
3.306 |
3.306 |
3.306 |
90.0 |
90.0 |
90.0 |
DFT |
17.941 |
3.303 |
3.303 |
3.288 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
103.1 |
76.2 |
76.2 |
0.0 |
0.0 |
0.0 |
76.2 |
103.1 |
76.2 |
0.0 |
0.0 |
0.0 |
76.2 |
76.2 |
103.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.141 |
6.74 |
6.74 |
6.74 |
90.0 |
90.0 |
90.0 |
DFT |
19.052 |
6.73 |
6.73 |
6.73 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
66.8 |
61.9 |
61.9 |
0.0 |
0.0 |
0.0 |
61.9 |
66.8 |
61.9 |
0.0 |
0.0 |
0.0 |
61.9 |
61.9 |
66.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.2 |